Multistate metadynamics for automatic exploration of conical intersections
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DOI: 10.1103/physreva.97.052502
Abstract: We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a collective variable the metadynamics… read more here.
Keywords: intersection; automatic exploration; energy; multistate metadynamics ... See more keywords